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substructure search

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3 results in Keywords: substructure search

Theoretical and Computational Chemistry

PoreMatMod.jl: Julia package for in silico post-synthetic modification of crystal structure models

E. Adrian Henle, Nickolas Gantzler, Praveen K. Thallapally, Xiaoli Z. Fern, Cory M. Simon

Version 1 posted 06 October 2021

474

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Chemical Education

An Integrative Drug Repurposing Pipeline Using KNIME and Programmatic Data Access: A Case Study on COVID-19 Data

Alzbeta Tuerkova, Barbara Zdrazil

Version 1 posted 22 July 2020

997

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Theoretical and Computational Chemistry

Fast Substructure Search in Combinatorial Library Spaces

Thomas Liphardt, Thomas Sander

Version 1 posted 17 February 2023

887

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